CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190745_p7 (2532999)

Formula C₂₆H₂₉FN₃O₂

MW 434.53

InChIKey AUAVVJVUZIVRMU-NYWZSUFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 3.8966

PSA 62.64

MR 126.445

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.50309

PM7_Total_Energy_ev -5193.75517

PM7_Electronic_Energy_ev -46915.25502

PM7_Dipole_Debye 9.50344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 440.64

PM7_COSMO_Volue_cubic_ang 545.15

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -7.495

PM7_Electronigativity_ev 7.495

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 7.055391233358453

OPENEYE_Name diethyl-[[2-[[[3-[(3-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccc(c3)F)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccc(c1)F)CC

InChI 1/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29FN3O2/h28-30H/q+1

InChI_3D 1S/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1

AuxInfo 1/1/N:21,22,25,26,1,2,4,3,7,8,6,5,10,9,12,11,23,24,14,13,15,16,18,17,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.0695,2.4848,0;6.962,7.9952,0;5.1998,1.9912,0;6.9532,6.9952,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.0944,8.5028,0;4.339,3.4977,0;5.2181,7.0054,0;4.3345,2.4925,0;6.0857,6.4977,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;5.2181,8.0105,0;3.467,1.995,0;6.0813,5.4977,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4641,.995,0;6.9451,4.9939,0;4.355,8.5156,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;7.3968,8.242,0;5.1976,1.4912,0;7.3848,6.7426,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;6.0988,9.0028,0;3.9063,3.7483,0;4.7844,6.7567,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5190745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.sdf

Formula	C₂₆H₂₉FN₃O₂
MW	434.53
InChIKey	AUAVVJVUZIVRMU-NYWZSUFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	3.8966
PSA	62.64
MR	126.445
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.50309
PM7_Total_Energy_ev	-5193.75517
PM7_Electronic_Energy_ev	-46915.25502
PM7_Dipole_Debye	9.50344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	440.64
PM7_COSMO_Volue_cubic_ang	545.15
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-7.495
PM7_Electronigativity_ev	7.495
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	7.055391233358453
OPENEYE_Name	diethyl-[[2-[[[3-[(3-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccc(c3)F)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccc(c1)F)CC
InChI	1/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29FN3O2/h28-30H/q+1
InChI_3D	1S/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:21,22,25,26,1,2,4,3,7,8,6,5,10,9,12,11,23,24,14,13,15,16,18,17,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.0695,2.4848,0;6.962,7.9952,0;5.1998,1.9912,0;6.9532,6.9952,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.0944,8.5028,0;4.339,3.4977,0;5.2181,7.0054,0;4.3345,2.4925,0;6.0857,6.4977,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;5.2181,8.0105,0;3.467,1.995,0;6.0813,5.4977,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4641,.995,0;6.9451,4.9939,0;4.355,8.5156,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;7.3968,8.242,0;5.1976,1.4912,0;7.3848,6.7426,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;6.0988,9.0028,0;3.9063,3.7483,0;4.7844,6.7567,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5190745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p7.sdf